Compound Alpha Asarone from (Acarous calamus) As Caspase 3 Stimulant in Computational Studies
Ringga Satria Putra, Balqis, Rifqi Hilman, Iin Lailatul Khoirunnisa

University, Malang, Indonesia

Abstract

The compound alpha asarone is a member of phenylpropene which is biosynthetic through the shikimate pathway in some types of plants. Acorus calamus or also known as jerango is one of the species of the acoraceae tribe that contains alpha asarone compounds, especially in the rhizoma section. This study aims to screening in silico by prediction biological activity and interaction with its protein targets. The alpha asarone compound was obtained from the PubChem and the protein target was obtained from the web protein database (RCSB PDB), that is Caspase-3. Prediction of biological activity using web Pass Online. The interaction of alpha asarone compounds with the Caspase-3 protein was obtained through docking using AutoDock Vina software in PyRx and Discovery Studio. Visualization of docking results is performed using PyMol. The results of predicting using Pass Online showed that alpha asarone was a Caspase-3 stimulant with a Pa value of 0.768. This suggests that the compound alpha asarone has the potential to be a cancer drug. The results of docking alpha asarone compounds with Caspase-3 proteins showed a binding affinity value of -5.2 kcal / mol. Based on the visualization of docking results, it shows that the compound alpha asarone binds to the amino acid leucine, with 2 hydrogen bonds spaced out of 2.8 and 2.9 angstrum.

Keywords: Acorus calamus, Alpha Asarone, Screening in silico

Topic: Bioinformatics